USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 438 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: C 35 HIS HD1 : C 35 HIS ND1 : C 101 ZNZN :(H bumps) USER MOD Single : C 1 GLY N :NH3+ 138:sc= 0.0287 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 6 GLN : amide:sc= 0.494 K(o=0.49,f=-0.025) USER MOD Single : C 7 GLN : amide:sc= -0.95 K(o=-0.95,f=-0.047) USER MOD Single : C 8 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 28 THR OG1 : rot 150:sc= 0 USER MOD Single : C 29 HIS : no HD1:sc= -0.466 X(o=-0.47,f=-0.047) USER MOD Single : C 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot -24:sc= 0.406 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -176:sc= -0.435 USER MOD Single : C 61 THR OG1 : rot 44:sc= 0.106 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 14.482 -4.487 -26.533 1.00 20.38 N ATOM 2 CA GLY C 1 15.485 -5.362 -25.883 1.00 19.89 C ATOM 3 C GLY C 1 14.847 -6.351 -24.933 1.00 19.10 C ATOM 4 O GLY C 1 13.777 -6.086 -24.379 1.00 18.87 O ATOM 0 H1 GLY C 1 14.838 -3.510 -26.560 1.00 20.38 H new ATOM 0 H2 GLY C 1 14.309 -4.819 -27.503 1.00 20.38 H new ATOM 0 H3 GLY C 1 13.594 -4.517 -25.993 1.00 20.38 H new ATOM 0 HA2 GLY C 1 16.043 -5.903 -26.647 1.00 19.89 H new ATOM 0 HA3 GLY C 1 16.202 -4.748 -25.339 1.00 19.89 H new ATOM 10 N ALA C 2 15.495 -7.492 -24.744 1.00 18.81 N ATOM 11 CA ALA C 2 14.998 -8.513 -23.835 1.00 18.18 C ATOM 12 C ALA C 2 15.309 -8.138 -22.394 1.00 17.47 C ATOM 13 O ALA C 2 16.353 -8.507 -21.853 1.00 17.29 O ATOM 14 CB ALA C 2 15.599 -9.867 -24.176 1.00 18.51 C ATOM 0 H ALA C 2 16.369 -7.734 -25.210 1.00 18.81 H new ATOM 0 HA ALA C 2 13.916 -8.579 -23.948 1.00 18.18 H new ATOM 0 HB1 ALA C 2 15.216 -10.619 -23.486 1.00 18.51 H new ATOM 0 HB2 ALA C 2 15.328 -10.139 -25.196 1.00 18.51 H new ATOM 0 HB3 ALA C 2 16.684 -9.815 -24.091 1.00 18.51 H new ATOM 20 N MET C 3 14.411 -7.380 -21.787 1.00 17.21 N ATOM 21 CA MET C 3 14.575 -6.959 -20.403 1.00 16.67 C ATOM 22 C MET C 3 13.858 -7.927 -19.476 1.00 16.02 C ATOM 23 O MET C 3 14.335 -8.229 -18.381 1.00 15.80 O ATOM 24 CB MET C 3 14.024 -5.543 -20.205 1.00 16.93 C ATOM 25 CG MET C 3 14.712 -4.490 -21.060 1.00 17.23 C ATOM 26 SD MET C 3 16.454 -4.276 -20.645 1.00 17.56 S ATOM 27 CE MET C 3 16.915 -2.990 -21.805 1.00 18.06 C ATOM 0 H MET C 3 13.558 -7.042 -22.232 1.00 17.21 H new ATOM 0 HA MET C 3 15.639 -6.957 -20.165 1.00 16.67 H new ATOM 0 HB2 MET C 3 12.958 -5.543 -20.433 1.00 16.93 H new ATOM 0 HB3 MET C 3 14.125 -5.268 -19.155 1.00 16.93 H new ATOM 0 HG2 MET C 3 14.626 -4.769 -22.110 1.00 17.23 H new ATOM 0 HG3 MET C 3 14.196 -3.538 -20.940 1.00 17.23 H new ATOM 0 HE1 MET C 3 17.969 -2.743 -21.675 1.00 18.06 H new ATOM 0 HE2 MET C 3 16.747 -3.341 -22.823 1.00 18.06 H new ATOM 0 HE3 MET C 3 16.310 -2.102 -21.623 1.00 18.06 H new ATOM 37 N GLU C 4 12.710 -8.410 -19.931 1.00 15.89 N ATOM 38 CA GLU C 4 11.918 -9.359 -19.170 1.00 15.45 C ATOM 39 C GLU C 4 12.613 -10.716 -19.147 1.00 14.85 C ATOM 40 O GLU C 4 13.160 -11.159 -20.158 1.00 14.73 O ATOM 41 CB GLU C 4 10.516 -9.482 -19.775 1.00 15.88 C ATOM 42 CG GLU C 4 9.572 -10.356 -18.966 1.00 16.30 C ATOM 43 CD GLU C 4 9.372 -9.846 -17.555 1.00 16.61 C ATOM 44 OE1 GLU C 4 10.180 -10.195 -16.670 1.00 16.78 O ATOM 45 OE2 GLU C 4 8.403 -9.094 -17.320 1.00 16.83 O ATOM 0 H GLU C 4 12.306 -8.156 -20.832 1.00 15.89 H new ATOM 0 HA GLU C 4 11.820 -9.000 -18.145 1.00 15.45 H new ATOM 0 HB2 GLU C 4 10.083 -8.486 -19.869 1.00 15.88 H new ATOM 0 HB3 GLU C 4 10.600 -9.890 -20.782 1.00 15.88 H new ATOM 0 HG2 GLU C 4 8.607 -10.406 -19.470 1.00 16.30 H new ATOM 0 HG3 GLU C 4 9.965 -11.372 -18.929 1.00 16.30 H new ATOM 52 N GLY C 5 12.616 -11.359 -17.986 1.00 14.66 N ATOM 53 CA GLY C 5 13.280 -12.641 -17.844 1.00 14.26 C ATOM 54 C GLY C 5 14.764 -12.487 -17.581 1.00 13.87 C ATOM 55 O GLY C 5 15.331 -13.183 -16.735 1.00 13.77 O ATOM 0 H GLY C 5 12.169 -11.014 -17.137 1.00 14.66 H new ATOM 0 HA2 GLY C 5 12.823 -13.197 -17.026 1.00 14.26 H new ATOM 0 HA3 GLY C 5 13.132 -13.228 -18.750 1.00 14.26 H new ATOM 59 N GLN C 6 15.392 -11.574 -18.313 1.00 13.82 N ATOM 60 CA GLN C 6 16.809 -11.284 -18.150 1.00 13.64 C ATOM 61 C GLN C 6 17.069 -10.662 -16.782 1.00 12.68 C ATOM 62 O GLN C 6 18.096 -10.921 -16.149 1.00 12.45 O ATOM 63 CB GLN C 6 17.277 -10.336 -19.261 1.00 14.30 C ATOM 64 CG GLN C 6 18.743 -9.938 -19.166 1.00 14.92 C ATOM 65 CD GLN C 6 19.688 -11.114 -19.311 1.00 15.49 C ATOM 66 OE1 GLN C 6 20.110 -11.457 -20.415 1.00 15.79 O ATOM 67 NE2 GLN C 6 20.027 -11.738 -18.196 1.00 15.80 N ATOM 0 H GLN C 6 14.934 -11.016 -19.034 1.00 13.82 H new ATOM 0 HA GLN C 6 17.370 -12.216 -18.218 1.00 13.64 H new ATOM 0 HB2 GLN C 6 17.103 -10.812 -20.226 1.00 14.30 H new ATOM 0 HB3 GLN C 6 16.665 -9.434 -19.235 1.00 14.30 H new ATOM 0 HG2 GLN C 6 18.965 -9.203 -19.940 1.00 14.92 H new ATOM 0 HG3 GLN C 6 18.920 -9.453 -18.206 1.00 14.92 H new ATOM 0 HE21 GLN C 6 19.654 -11.421 -17.301 1.00 15.80 H new ATOM 0 HE22 GLN C 6 20.661 -12.536 -18.231 1.00 15.80 H new ATOM 76 N GLN C 7 16.130 -9.843 -16.332 1.00 12.28 N ATOM 77 CA GLN C 7 16.234 -9.202 -15.034 1.00 11.51 C ATOM 78 C GLN C 7 15.317 -9.886 -14.031 1.00 10.75 C ATOM 79 O GLN C 7 14.402 -10.620 -14.409 1.00 10.49 O ATOM 80 CB GLN C 7 15.871 -7.719 -15.137 1.00 11.80 C ATOM 81 CG GLN C 7 16.719 -6.949 -16.136 1.00 12.20 C ATOM 82 CD GLN C 7 16.370 -5.474 -16.179 1.00 12.74 C ATOM 83 OE1 GLN C 7 16.946 -4.665 -15.451 1.00 12.97 O ATOM 84 NE2 GLN C 7 15.421 -5.116 -17.027 1.00 13.13 N ATOM 0 H GLN C 7 15.284 -9.607 -16.851 1.00 12.28 H new ATOM 0 HA GLN C 7 17.265 -9.290 -14.692 1.00 11.51 H new ATOM 0 HB2 GLN C 7 14.822 -7.630 -15.420 1.00 11.80 H new ATOM 0 HB3 GLN C 7 15.976 -7.259 -14.154 1.00 11.80 H new ATOM 0 HG2 GLN C 7 17.772 -7.063 -15.878 1.00 12.20 H new ATOM 0 HG3 GLN C 7 16.586 -7.380 -17.129 1.00 12.20 H new ATOM 0 HE21 GLN C 7 14.969 -5.818 -17.613 1.00 13.13 H new ATOM 0 HE22 GLN C 7 15.141 -4.138 -17.096 1.00 13.13 H new ATOM 93 N ASN C 8 15.570 -9.653 -12.756 1.00 10.61 N ATOM 94 CA ASN C 8 14.723 -10.183 -11.703 1.00 10.12 C ATOM 95 C ASN C 8 14.207 -9.045 -10.838 1.00 9.04 C ATOM 96 O ASN C 8 14.943 -8.494 -10.021 1.00 8.88 O ATOM 97 CB ASN C 8 15.489 -11.190 -10.845 1.00 10.85 C ATOM 98 CG ASN C 8 14.614 -11.815 -9.776 1.00 11.31 C ATOM 99 OD1 ASN C 8 13.412 -11.996 -9.965 1.00 11.47 O ATOM 100 ND2 ASN C 8 15.209 -12.148 -8.645 1.00 11.74 N ATOM 0 H ASN C 8 16.359 -9.098 -12.424 1.00 10.61 H new ATOM 0 HA ASN C 8 13.879 -10.699 -12.162 1.00 10.12 H new ATOM 0 HB2 ASN C 8 15.895 -11.974 -11.484 1.00 10.85 H new ATOM 0 HB3 ASN C 8 16.336 -10.692 -10.373 1.00 10.85 H new ATOM 0 HD21 ASN C 8 14.669 -12.571 -7.890 1.00 11.74 H new ATOM 0 HD22 ASN C 8 16.208 -11.982 -8.526 1.00 11.74 H new ATOM 107 N LEU C 9 12.948 -8.688 -11.031 1.00 8.49 N ATOM 108 CA LEU C 9 12.349 -7.572 -10.314 1.00 7.55 C ATOM 109 C LEU C 9 12.024 -7.955 -8.878 1.00 6.52 C ATOM 110 O LEU C 9 11.096 -8.726 -8.622 1.00 6.53 O ATOM 111 CB LEU C 9 11.087 -7.079 -11.029 1.00 7.88 C ATOM 112 CG LEU C 9 11.319 -6.067 -12.159 1.00 8.24 C ATOM 113 CD1 LEU C 9 12.209 -6.648 -13.247 1.00 8.67 C ATOM 114 CD2 LEU C 9 9.988 -5.617 -12.742 1.00 8.72 C ATOM 0 H LEU C 9 12.317 -9.157 -11.681 1.00 8.49 H new ATOM 0 HA LEU C 9 13.077 -6.761 -10.296 1.00 7.55 H new ATOM 0 HB2 LEU C 9 10.563 -7.942 -11.440 1.00 7.88 H new ATOM 0 HB3 LEU C 9 10.425 -6.627 -10.290 1.00 7.88 H new ATOM 0 HG LEU C 9 11.831 -5.201 -11.739 1.00 8.24 H new ATOM 0 HD11 LEU C 9 12.354 -5.907 -14.033 1.00 8.67 H new ATOM 0 HD12 LEU C 9 13.175 -6.919 -12.821 1.00 8.67 H new ATOM 0 HD13 LEU C 9 11.737 -7.535 -13.668 1.00 8.67 H new ATOM 0 HD21 LEU C 9 10.166 -4.899 -13.543 1.00 8.72 H new ATOM 0 HD22 LEU C 9 9.455 -6.480 -13.140 1.00 8.72 H new ATOM 0 HD23 LEU C 9 9.389 -5.149 -11.961 1.00 8.72 H new ATOM 126 N ALA C 10 12.806 -7.428 -7.952 1.00 5.93 N ATOM 127 CA ALA C 10 12.568 -7.636 -6.536 1.00 5.15 C ATOM 128 C ALA C 10 11.580 -6.597 -6.020 1.00 4.09 C ATOM 129 O ALA C 10 11.763 -5.400 -6.251 1.00 3.79 O ATOM 130 CB ALA C 10 13.873 -7.558 -5.762 1.00 5.31 C ATOM 0 H ALA C 10 13.619 -6.848 -8.159 1.00 5.93 H new ATOM 0 HA ALA C 10 12.143 -8.629 -6.391 1.00 5.15 H new ATOM 0 HB1 ALA C 10 13.677 -7.716 -4.701 1.00 5.31 H new ATOM 0 HB2 ALA C 10 14.557 -8.326 -6.123 1.00 5.31 H new ATOM 0 HB3 ALA C 10 14.323 -6.576 -5.905 1.00 5.31 H new ATOM 136 N PRO C 11 10.509 -7.029 -5.340 1.00 4.05 N ATOM 137 CA PRO C 11 9.491 -6.121 -4.805 1.00 3.68 C ATOM 138 C PRO C 11 10.006 -5.289 -3.633 1.00 2.90 C ATOM 139 O PRO C 11 9.768 -5.623 -2.472 1.00 3.43 O ATOM 140 CB PRO C 11 8.364 -7.053 -4.337 1.00 4.66 C ATOM 141 CG PRO C 11 8.694 -8.396 -4.895 1.00 5.25 C ATOM 142 CD PRO C 11 10.185 -8.430 -5.047 1.00 5.02 C ATOM 0 HA PRO C 11 9.174 -5.397 -5.556 1.00 3.68 H new ATOM 0 HB2 PRO C 11 8.308 -7.084 -3.249 1.00 4.66 H new ATOM 0 HB3 PRO C 11 7.395 -6.707 -4.696 1.00 4.66 H new ATOM 0 HG2 PRO C 11 8.352 -9.189 -4.230 1.00 5.25 H new ATOM 0 HG3 PRO C 11 8.201 -8.551 -5.855 1.00 5.25 H new ATOM 0 HD2 PRO C 11 10.677 -8.779 -4.139 1.00 5.02 H new ATOM 0 HD3 PRO C 11 10.495 -9.095 -5.853 1.00 5.02 H new ATOM 150 N GLY C 12 10.723 -4.217 -3.942 1.00 2.28 N ATOM 151 CA GLY C 12 11.161 -3.302 -2.910 1.00 2.25 C ATOM 152 C GLY C 12 9.986 -2.605 -2.260 1.00 1.93 C ATOM 153 O GLY C 12 9.126 -2.057 -2.953 1.00 2.19 O ATOM 0 H GLY C 12 11.008 -3.966 -4.889 1.00 2.28 H new ATOM 0 HA2 GLY C 12 11.727 -3.846 -2.154 1.00 2.25 H new ATOM 0 HA3 GLY C 12 11.834 -2.560 -3.340 1.00 2.25 H new ATOM 157 N ALA C 13 9.937 -2.637 -0.937 1.00 1.67 N ATOM 158 CA ALA C 13 8.825 -2.057 -0.199 1.00 1.63 C ATOM 159 C ALA C 13 8.948 -0.540 -0.124 1.00 1.27 C ATOM 160 O ALA C 13 9.320 0.021 0.909 1.00 1.33 O ATOM 161 CB ALA C 13 8.740 -2.662 1.193 1.00 2.07 C ATOM 0 H ALA C 13 10.657 -3.060 -0.351 1.00 1.67 H new ATOM 0 HA ALA C 13 7.904 -2.289 -0.733 1.00 1.63 H new ATOM 0 HB1 ALA C 13 7.903 -2.218 1.732 1.00 2.07 H new ATOM 0 HB2 ALA C 13 8.590 -3.739 1.113 1.00 2.07 H new ATOM 0 HB3 ALA C 13 9.666 -2.464 1.733 1.00 2.07 H new ATOM 167 N ARG C 14 8.640 0.120 -1.229 1.00 1.06 N ATOM 168 CA ARG C 14 8.708 1.568 -1.301 1.00 0.77 C ATOM 169 C ARG C 14 7.416 2.125 -1.879 1.00 0.65 C ATOM 170 O ARG C 14 6.797 1.500 -2.741 1.00 0.73 O ATOM 171 CB ARG C 14 9.892 2.002 -2.170 1.00 0.75 C ATOM 172 CG ARG C 14 11.235 1.496 -1.670 1.00 1.01 C ATOM 173 CD ARG C 14 12.387 2.043 -2.497 1.00 1.12 C ATOM 174 NE ARG C 14 12.266 1.695 -3.912 1.00 1.74 N ATOM 175 CZ ARG C 14 13.273 1.758 -4.782 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.482 2.136 -4.384 1.00 2.19 N ATOM 177 NH2 ARG C 14 13.069 1.443 -6.052 1.00 3.18 N ATOM 0 H ARG C 14 8.338 -0.330 -2.094 1.00 1.06 H new ATOM 0 HA ARG C 14 8.846 1.959 -0.293 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.735 1.644 -3.188 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.918 3.091 -2.216 1.00 0.75 H new ATOM 0 HG2 ARG C 14 11.367 1.785 -0.627 1.00 1.01 H new ATOM 0 HG3 ARG C 14 11.248 0.407 -1.703 1.00 1.01 H new ATOM 0 HD2 ARG C 14 12.423 3.127 -2.393 1.00 1.12 H new ATOM 0 HD3 ARG C 14 13.328 1.654 -2.108 1.00 1.12 H new ATOM 0 HE ARG C 14 11.356 1.385 -4.253 1.00 1.74 H new ATOM 0 HH11 ARG C 14 14.644 2.380 -3.407 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.249 2.182 -5.055 1.00 2.19 H new ATOM 0 HH21 ARG C 14 12.142 1.153 -6.363 1.00 3.18 H new ATOM 0 HH22 ARG C 14 13.839 1.491 -6.719 1.00 3.18 H new ATOM 191 N CYS C 15 7.012 3.291 -1.391 1.00 0.53 N ATOM 192 CA CYS C 15 5.845 3.982 -1.916 1.00 0.46 C ATOM 193 C CYS C 15 6.087 4.355 -3.370 1.00 0.42 C ATOM 194 O CYS C 15 6.850 5.272 -3.652 1.00 0.40 O ATOM 195 CB CYS C 15 5.568 5.242 -1.085 1.00 0.46 C ATOM 196 SG CYS C 15 4.307 6.342 -1.775 1.00 0.48 S ATOM 0 H CYS C 15 7.480 3.779 -0.627 1.00 0.53 H new ATOM 0 HA CYS C 15 4.977 3.325 -1.856 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.259 4.940 -0.084 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.498 5.801 -0.976 1.00 0.46 H new ATOM 201 N GLY C 16 5.437 3.637 -4.281 1.00 0.56 N ATOM 202 CA GLY C 16 5.651 3.834 -5.708 1.00 0.65 C ATOM 203 C GLY C 16 5.429 5.265 -6.161 1.00 0.54 C ATOM 204 O GLY C 16 6.079 5.729 -7.097 1.00 0.61 O ATOM 0 H GLY C 16 4.756 2.912 -4.054 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.669 3.535 -5.959 1.00 0.65 H new ATOM 0 HA3 GLY C 16 4.980 3.178 -6.262 1.00 0.65 H new ATOM 208 N VAL C 17 4.517 5.966 -5.499 1.00 0.52 N ATOM 209 CA VAL C 17 4.237 7.362 -5.822 1.00 0.65 C ATOM 210 C VAL C 17 5.445 8.252 -5.510 1.00 0.66 C ATOM 211 O VAL C 17 5.726 9.213 -6.223 1.00 0.86 O ATOM 212 CB VAL C 17 3.002 7.878 -5.046 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.711 9.335 -5.375 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.785 7.015 -5.345 1.00 0.94 C ATOM 0 H VAL C 17 3.957 5.591 -4.733 1.00 0.52 H new ATOM 0 HA VAL C 17 4.027 7.410 -6.891 1.00 0.65 H new ATOM 0 HB VAL C 17 3.226 7.812 -3.981 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.838 9.667 -4.814 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.571 9.948 -5.105 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.516 9.435 -6.443 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.926 7.393 -4.791 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.570 7.047 -6.413 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.986 5.986 -5.046 1.00 0.94 H new ATOM 224 N CYS C 18 6.175 7.906 -4.458 1.00 0.55 N ATOM 225 CA CYS C 18 7.291 8.728 -4.007 1.00 0.70 C ATOM 226 C CYS C 18 8.640 8.154 -4.443 1.00 0.68 C ATOM 227 O CYS C 18 9.553 8.894 -4.805 1.00 0.84 O ATOM 228 CB CYS C 18 7.252 8.871 -2.485 1.00 0.82 C ATOM 229 SG CYS C 18 5.821 9.790 -1.880 1.00 0.82 S ATOM 0 H CYS C 18 6.016 7.065 -3.903 1.00 0.55 H new ATOM 0 HA CYS C 18 7.186 9.708 -4.472 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.252 7.878 -2.035 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.161 9.371 -2.152 1.00 0.82 H new ATOM 234 N GLY C 19 8.755 6.837 -4.409 1.00 0.60 N ATOM 235 CA GLY C 19 10.014 6.187 -4.709 1.00 0.67 C ATOM 236 C GLY C 19 10.748 5.785 -3.447 1.00 0.68 C ATOM 237 O GLY C 19 11.740 5.059 -3.498 1.00 0.77 O ATOM 0 H GLY C 19 7.992 6.201 -4.177 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.831 5.304 -5.321 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.640 6.859 -5.297 1.00 0.67 H new ATOM 241 N ASP C 20 10.242 6.245 -2.309 1.00 0.70 N ATOM 242 CA ASP C 20 10.876 5.986 -1.021 1.00 0.70 C ATOM 243 C ASP C 20 10.030 5.055 -0.170 1.00 0.52 C ATOM 244 O ASP C 20 8.800 5.088 -0.226 1.00 0.44 O ATOM 245 CB ASP C 20 11.106 7.292 -0.257 1.00 0.80 C ATOM 246 CG ASP C 20 12.206 8.138 -0.859 1.00 1.30 C ATOM 247 OD1 ASP C 20 13.379 7.971 -0.464 1.00 1.40 O ATOM 248 OD2 ASP C 20 11.903 8.976 -1.735 1.00 2.10 O ATOM 0 H ASP C 20 9.390 6.802 -2.252 1.00 0.70 H new ATOM 0 HA ASP C 20 11.835 5.509 -1.222 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.180 7.866 -0.241 1.00 0.80 H new ATOM 0 HB3 ASP C 20 11.356 7.062 0.779 1.00 0.80 H new ATOM 253 N GLY C 21 10.699 4.226 0.615 1.00 0.55 N ATOM 254 CA GLY C 21 10.017 3.363 1.557 1.00 0.51 C ATOM 255 C GLY C 21 10.212 3.846 2.976 1.00 0.45 C ATOM 256 O GLY C 21 9.934 3.128 3.937 1.00 0.51 O ATOM 0 H GLY C 21 11.715 4.135 0.616 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.953 3.333 1.323 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.394 2.345 1.461 1.00 0.51 H new ATOM 260 N THR C 22 10.711 5.067 3.095 1.00 0.44 N ATOM 261 CA THR C 22 10.930 5.693 4.385 1.00 0.46 C ATOM 262 C THR C 22 9.603 6.121 4.999 1.00 0.39 C ATOM 263 O THR C 22 8.794 6.787 4.341 1.00 0.41 O ATOM 264 CB THR C 22 11.854 6.916 4.237 1.00 0.60 C ATOM 265 OG1 THR C 22 13.034 6.542 3.510 1.00 1.06 O ATOM 266 CG2 THR C 22 12.250 7.477 5.596 1.00 0.90 C ATOM 0 H THR C 22 10.974 5.649 2.300 1.00 0.44 H new ATOM 0 HA THR C 22 11.407 4.966 5.043 1.00 0.46 H new ATOM 0 HB THR C 22 11.311 7.689 3.694 1.00 0.60 H new ATOM 0 HG1 THR C 22 13.620 7.321 3.415 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.902 8.339 5.458 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.355 7.782 6.138 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.777 6.712 6.166 1.00 0.90 H new ATOM 274 N ASP C 23 9.382 5.714 6.251 1.00 0.41 N ATOM 275 CA ASP C 23 8.151 6.027 6.975 1.00 0.45 C ATOM 276 C ASP C 23 6.948 5.547 6.172 1.00 0.38 C ATOM 277 O ASP C 23 5.970 6.272 5.975 1.00 0.42 O ATOM 278 CB ASP C 23 8.060 7.531 7.259 1.00 0.59 C ATOM 279 CG ASP C 23 6.983 7.879 8.271 1.00 1.39 C ATOM 280 OD1 ASP C 23 7.111 7.489 9.449 1.00 2.23 O ATOM 281 OD2 ASP C 23 5.989 8.531 7.888 1.00 1.75 O ATOM 0 H ASP C 23 10.049 5.160 6.788 1.00 0.41 H new ATOM 0 HA ASP C 23 8.159 5.509 7.934 1.00 0.45 H new ATOM 0 HB2 ASP C 23 9.024 7.885 7.626 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.860 8.060 6.327 1.00 0.59 H new ATOM 286 N VAL C 24 7.041 4.316 5.698 1.00 0.33 N ATOM 287 CA VAL C 24 6.033 3.763 4.817 1.00 0.31 C ATOM 288 C VAL C 24 5.004 2.961 5.609 1.00 0.32 C ATOM 289 O VAL C 24 5.293 2.466 6.702 1.00 0.39 O ATOM 290 CB VAL C 24 6.681 2.874 3.727 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.008 1.483 4.249 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.801 2.808 2.497 1.00 1.16 C ATOM 0 H VAL C 24 7.809 3.680 5.911 1.00 0.33 H new ATOM 0 HA VAL C 24 5.524 4.593 4.327 1.00 0.31 H new ATOM 0 HB VAL C 24 7.627 3.337 3.444 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.461 0.893 3.452 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.705 1.562 5.083 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.093 0.996 4.586 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.275 2.179 1.744 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.832 2.386 2.765 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.661 3.812 2.095 1.00 1.16 H new ATOM 302 N LEU C 25 3.800 2.864 5.071 1.00 0.29 N ATOM 303 CA LEU C 25 2.748 2.074 5.682 1.00 0.30 C ATOM 304 C LEU C 25 2.513 0.811 4.869 1.00 0.30 C ATOM 305 O LEU C 25 2.629 0.821 3.642 1.00 0.34 O ATOM 306 CB LEU C 25 1.453 2.888 5.784 1.00 0.31 C ATOM 307 CG LEU C 25 1.501 4.071 6.755 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.207 4.866 6.687 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.752 3.586 8.177 1.00 0.48 C ATOM 0 H LEU C 25 3.527 3.328 4.205 1.00 0.29 H new ATOM 0 HA LEU C 25 3.058 1.797 6.689 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.199 3.263 4.792 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.647 2.221 6.089 1.00 0.31 H new ATOM 0 HG LEU C 25 2.324 4.723 6.463 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.257 5.703 7.383 1.00 0.39 H new ATOM 0 HD12 LEU C 25 0.065 5.244 5.675 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.630 4.222 6.955 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.783 4.441 8.853 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.949 2.913 8.479 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.704 3.056 8.218 1.00 0.48 H new ATOM 321 N ARG C 26 2.207 -0.274 5.556 1.00 0.31 N ATOM 322 CA ARG C 26 1.962 -1.549 4.901 1.00 0.33 C ATOM 323 C ARG C 26 0.497 -1.930 5.028 1.00 0.29 C ATOM 324 O ARG C 26 -0.145 -1.640 6.037 1.00 0.35 O ATOM 325 CB ARG C 26 2.838 -2.657 5.499 1.00 0.42 C ATOM 326 CG ARG C 26 4.295 -2.634 5.042 1.00 0.98 C ATOM 327 CD ARG C 26 5.065 -1.458 5.623 1.00 0.95 C ATOM 328 NE ARG C 26 5.086 -1.481 7.086 1.00 1.64 N ATOM 329 CZ ARG C 26 6.030 -0.908 7.832 1.00 2.21 C ATOM 330 NH1 ARG C 26 7.072 -0.314 7.259 1.00 2.24 N ATOM 331 NH2 ARG C 26 5.938 -0.944 9.153 1.00 3.18 N ATOM 0 H ARG C 26 2.122 -0.299 6.572 1.00 0.31 H new ATOM 0 HA ARG C 26 2.218 -1.439 3.847 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.811 -2.576 6.586 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.405 -3.623 5.240 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.780 -3.564 5.337 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.331 -2.587 3.954 1.00 0.98 H new ATOM 0 HD2 ARG C 26 6.088 -1.473 5.246 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.614 -0.526 5.282 1.00 0.95 H new ATOM 0 HE ARG C 26 4.329 -1.967 7.566 1.00 1.64 H new ATOM 0 HH11 ARG C 26 7.153 -0.295 6.242 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.791 0.123 7.836 1.00 2.24 H new ATOM 0 HH21 ARG C 26 5.146 -1.409 9.597 1.00 3.18 H new ATOM 0 HH22 ARG C 26 6.659 -0.506 9.727 1.00 3.18 H new ATOM 345 N CYS C 27 -0.031 -2.563 3.994 1.00 0.29 N ATOM 346 CA CYS C 27 -1.403 -3.035 4.018 1.00 0.24 C ATOM 347 C CYS C 27 -1.528 -4.179 5.021 1.00 0.24 C ATOM 348 O CYS C 27 -0.627 -5.007 5.142 1.00 0.30 O ATOM 349 CB CYS C 27 -1.837 -3.491 2.617 1.00 0.29 C ATOM 350 SG CYS C 27 -3.630 -3.644 2.422 1.00 0.37 S ATOM 0 H CYS C 27 0.470 -2.761 3.128 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.059 -2.221 4.325 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.460 -2.781 1.881 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.374 -4.453 2.398 1.00 0.29 H new ATOM 355 N THR C 28 -2.618 -4.208 5.770 1.00 0.25 N ATOM 356 CA THR C 28 -2.833 -5.269 6.742 1.00 0.31 C ATOM 357 C THR C 28 -3.584 -6.436 6.115 1.00 0.33 C ATOM 358 O THR C 28 -3.566 -7.550 6.634 1.00 0.44 O ATOM 359 CB THR C 28 -3.606 -4.756 7.969 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.832 -4.141 7.553 1.00 0.75 O ATOM 361 CG2 THR C 28 -2.770 -3.760 8.756 1.00 0.72 C ATOM 0 H THR C 28 -3.364 -3.514 5.725 1.00 0.25 H new ATOM 0 HA THR C 28 -1.851 -5.612 7.069 1.00 0.31 H new ATOM 0 HB THR C 28 -3.829 -5.606 8.614 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.507 -4.250 8.255 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.337 -3.411 9.619 1.00 0.72 H new ATOM 0 HG22 THR C 28 -1.853 -4.242 9.095 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.520 -2.912 8.119 1.00 0.72 H new ATOM 369 N HIS C 29 -4.239 -6.174 4.988 1.00 0.31 N ATOM 370 CA HIS C 29 -4.993 -7.211 4.292 1.00 0.36 C ATOM 371 C HIS C 29 -4.138 -7.891 3.231 1.00 0.34 C ATOM 372 O HIS C 29 -4.401 -9.030 2.847 1.00 0.40 O ATOM 373 CB HIS C 29 -6.256 -6.636 3.651 1.00 0.41 C ATOM 374 CG HIS C 29 -7.369 -6.386 4.620 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.465 -7.208 4.727 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.559 -5.390 5.516 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.283 -6.731 5.644 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.757 -5.627 6.140 1.00 1.43 N ATOM 0 H HIS C 29 -4.263 -5.258 4.539 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.286 -7.954 5.034 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.005 -5.700 3.152 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.606 -7.323 2.881 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.891 -4.562 5.705 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.225 -7.170 5.939 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.173 -5.046 6.868 1.00 1.43 H new ATOM 387 N CYS C 30 -3.120 -7.189 2.754 1.00 0.29 N ATOM 388 CA CYS C 30 -2.207 -7.743 1.766 1.00 0.33 C ATOM 389 C CYS C 30 -0.833 -7.106 1.946 1.00 0.31 C ATOM 390 O CYS C 30 -0.621 -6.356 2.891 1.00 0.31 O ATOM 391 CB CYS C 30 -2.738 -7.513 0.344 1.00 0.42 C ATOM 392 SG CYS C 30 -2.442 -5.858 -0.321 1.00 0.79 S ATOM 0 H CYS C 30 -2.906 -6.233 3.036 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.125 -8.820 1.913 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.279 -8.244 -0.322 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.811 -7.705 0.337 1.00 0.42 H new ATOM 397 N ALA C 31 0.087 -7.387 1.045 1.00 0.34 N ATOM 398 CA ALA C 31 1.437 -6.857 1.145 1.00 0.37 C ATOM 399 C ALA C 31 1.612 -5.671 0.211 1.00 0.36 C ATOM 400 O ALA C 31 1.471 -5.805 -1.005 1.00 0.42 O ATOM 401 CB ALA C 31 2.461 -7.936 0.834 1.00 0.47 C ATOM 0 H ALA C 31 -0.074 -7.981 0.232 1.00 0.34 H new ATOM 0 HA ALA C 31 1.598 -6.518 2.168 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.465 -7.519 0.914 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.351 -8.757 1.543 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.302 -8.307 -0.178 1.00 0.47 H new ATOM 407 N ALA C 32 1.913 -4.515 0.788 1.00 0.32 N ATOM 408 CA ALA C 32 2.062 -3.285 0.024 1.00 0.35 C ATOM 409 C ALA C 32 2.660 -2.194 0.896 1.00 0.33 C ATOM 410 O ALA C 32 2.260 -2.026 2.045 1.00 0.40 O ATOM 411 CB ALA C 32 0.720 -2.829 -0.532 1.00 0.37 C ATOM 0 H ALA C 32 2.060 -4.404 1.791 1.00 0.32 H new ATOM 0 HA ALA C 32 2.734 -3.482 -0.811 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.855 -1.908 -1.099 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.315 -3.602 -1.186 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.027 -2.650 0.290 1.00 0.37 H new ATOM 417 N ALA C 33 3.616 -1.466 0.345 1.00 0.38 N ATOM 418 CA ALA C 33 4.262 -0.372 1.053 1.00 0.38 C ATOM 419 C ALA C 33 3.959 0.947 0.364 1.00 0.37 C ATOM 420 O ALA C 33 4.397 1.186 -0.759 1.00 0.42 O ATOM 421 CB ALA C 33 5.758 -0.607 1.125 1.00 0.45 C ATOM 0 H ALA C 33 3.966 -1.615 -0.602 1.00 0.38 H new ATOM 0 HA ALA C 33 3.871 -0.328 2.070 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.231 0.218 1.657 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.955 -1.540 1.654 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.166 -0.669 0.116 1.00 0.45 H new ATOM 427 N PHE C 34 3.204 1.794 1.039 1.00 0.34 N ATOM 428 CA PHE C 34 2.796 3.074 0.486 1.00 0.36 C ATOM 429 C PHE C 34 2.524 4.059 1.610 1.00 0.32 C ATOM 430 O PHE C 34 2.434 3.673 2.773 1.00 0.36 O ATOM 431 CB PHE C 34 1.536 2.898 -0.370 1.00 0.45 C ATOM 432 CG PHE C 34 0.359 2.348 0.390 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.223 0.983 0.590 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.609 3.196 0.901 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.857 0.476 1.285 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.692 2.695 1.595 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.811 1.334 1.795 1.00 0.61 C ATOM 0 H PHE C 34 2.857 1.616 1.982 1.00 0.34 H new ATOM 0 HA PHE C 34 3.599 3.461 -0.141 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.262 3.862 -0.799 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.763 2.232 -1.202 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.970 0.309 0.198 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.516 4.262 0.755 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.955 -0.590 1.429 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.445 3.366 1.981 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.650 0.941 2.350 1.00 0.61 H new ATOM 447 N HIS C 35 2.410 5.331 1.272 1.00 0.32 N ATOM 448 CA HIS C 35 2.008 6.330 2.247 1.00 0.32 C ATOM 449 C HIS C 35 0.518 6.587 2.093 1.00 0.33 C ATOM 450 O HIS C 35 0.020 6.610 0.964 1.00 0.36 O ATOM 451 CB HIS C 35 2.780 7.645 2.073 1.00 0.33 C ATOM 452 CG HIS C 35 4.274 7.500 2.093 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.060 8.119 1.160 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.070 6.808 2.945 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.309 7.795 1.443 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.369 6.998 2.527 1.00 0.42 N ATOM 0 H HIS C 35 2.589 5.695 0.336 1.00 0.32 H new ATOM 0 HA HIS C 35 2.234 5.950 3.243 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.485 8.102 1.128 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.484 8.332 2.866 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.747 6.219 3.791 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.169 8.126 0.879 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.210 6.611 2.954 1.00 0.42 H new ATOM 464 N TRP C 36 -0.185 6.751 3.204 1.00 0.33 N ATOM 465 CA TRP C 36 -1.639 6.904 3.185 1.00 0.34 C ATOM 466 C TRP C 36 -2.081 7.953 2.167 1.00 0.28 C ATOM 467 O TRP C 36 -2.877 7.662 1.270 1.00 0.37 O ATOM 468 CB TRP C 36 -2.149 7.278 4.582 1.00 0.47 C ATOM 469 CG TRP C 36 -3.628 7.517 4.639 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.260 8.723 4.748 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.660 6.528 4.583 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.621 8.542 4.767 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.891 7.204 4.665 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.663 5.135 4.469 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.108 6.534 4.639 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.874 4.471 4.444 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.082 5.172 4.527 1.00 0.68 C ATOM 0 H TRP C 36 0.227 6.782 4.136 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.070 5.948 2.887 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.892 6.480 5.279 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.631 8.176 4.920 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.762 9.679 4.810 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.317 9.284 4.844 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.735 4.587 4.402 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.043 7.071 4.705 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.889 3.394 4.359 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.013 4.626 4.502 1.00 0.68 H new ATOM 488 N ARG C 37 -1.511 9.147 2.272 1.00 0.35 N ATOM 489 CA ARG C 37 -1.933 10.282 1.454 1.00 0.44 C ATOM 490 C ARG C 37 -1.495 10.136 -0.004 1.00 0.41 C ATOM 491 O ARG C 37 -1.842 10.956 -0.851 1.00 0.51 O ATOM 492 CB ARG C 37 -1.379 11.582 2.035 1.00 0.61 C ATOM 493 CG ARG C 37 -1.743 11.791 3.493 1.00 0.70 C ATOM 494 CD ARG C 37 -1.343 13.174 3.973 1.00 1.05 C ATOM 495 NE ARG C 37 -1.638 13.366 5.392 1.00 1.72 N ATOM 496 CZ ARG C 37 -1.777 14.557 5.973 1.00 2.32 C ATOM 497 NH1 ARG C 37 -1.695 15.670 5.253 1.00 2.37 N ATOM 498 NH2 ARG C 37 -2.008 14.632 7.275 1.00 3.33 N ATOM 0 H ARG C 37 -0.751 9.357 2.919 1.00 0.35 H new ATOM 0 HA ARG C 37 -3.023 10.307 1.469 1.00 0.44 H new ATOM 0 HB2 ARG C 37 -0.294 11.583 1.935 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.754 12.422 1.450 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.817 11.656 3.624 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -1.249 11.036 4.104 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -0.277 13.324 3.800 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -1.870 13.928 3.388 1.00 1.05 H new ATOM 0 HE ARG C 37 -1.744 12.535 5.974 1.00 1.72 H new ATOM 0 HH11 ARG C 37 -1.525 15.616 4.249 1.00 2.37 H new ATOM 0 HH12 ARG C 37 -1.802 16.578 5.704 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -2.079 13.779 7.830 1.00 3.33 H new ATOM 0 HH22 ARG C 37 -2.115 15.542 7.722 1.00 3.33 H new ATOM 512 N CYS C 38 -0.724 9.102 -0.291 1.00 0.37 N ATOM 513 CA CYS C 38 -0.255 8.853 -1.643 1.00 0.36 C ATOM 514 C CYS C 38 -1.223 7.938 -2.388 1.00 0.36 C ATOM 515 O CYS C 38 -1.232 7.895 -3.615 1.00 0.42 O ATOM 516 CB CYS C 38 1.151 8.263 -1.600 1.00 0.34 C ATOM 517 SG CYS C 38 2.311 9.308 -0.692 1.00 0.54 S ATOM 0 H CYS C 38 -0.408 8.419 0.397 1.00 0.37 H new ATOM 0 HA CYS C 38 -0.214 9.796 -2.188 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.114 7.278 -1.135 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.514 8.122 -2.618 1.00 0.34 H new ATOM 522 N HIS C 39 -2.024 7.194 -1.637 1.00 0.35 N ATOM 523 CA HIS C 39 -3.039 6.328 -2.232 1.00 0.39 C ATOM 524 C HIS C 39 -4.436 6.884 -1.994 1.00 0.46 C ATOM 525 O HIS C 39 -5.348 6.664 -2.792 1.00 0.61 O ATOM 526 CB HIS C 39 -2.948 4.910 -1.667 1.00 0.43 C ATOM 527 CG HIS C 39 -1.930 4.049 -2.344 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.103 2.698 -2.538 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.721 4.349 -2.872 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.047 2.204 -3.149 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.190 3.185 -3.369 1.00 0.56 N ATOM 0 H HIS C 39 -1.993 7.171 -0.618 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.851 6.293 -3.305 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.711 4.968 -0.605 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.925 4.434 -1.750 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.259 5.325 -2.898 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -0.905 1.169 -3.424 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.715 3.093 -3.831 1.00 0.56 H new ATOM 540 N PHE C 40 -4.599 7.596 -0.889 1.00 0.41 N ATOM 541 CA PHE C 40 -5.892 8.138 -0.504 1.00 0.49 C ATOM 542 C PHE C 40 -5.811 9.649 -0.346 1.00 0.54 C ATOM 543 O PHE C 40 -4.829 10.173 0.187 1.00 0.72 O ATOM 544 CB PHE C 40 -6.359 7.509 0.813 1.00 0.51 C ATOM 545 CG PHE C 40 -6.591 6.028 0.732 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.549 5.139 0.939 1.00 0.55 C ATOM 547 CD2 PHE C 40 -7.851 5.525 0.449 1.00 0.71 C ATOM 548 CE1 PHE C 40 -5.758 3.776 0.863 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.066 4.164 0.373 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.024 3.288 0.587 1.00 0.77 C ATOM 0 H PHE C 40 -3.844 7.813 -0.238 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.610 7.902 -1.290 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.614 7.708 1.584 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.282 7.995 1.129 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.562 5.516 1.162 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.674 6.206 0.286 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -4.936 3.093 1.018 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.051 3.785 0.146 1.00 0.80 H new ATOM 0 HZ PHE C 40 -7.195 2.223 0.540 1.00 0.77 H new ATOM 560 N PRO C 41 -6.835 10.372 -0.826 1.00 0.89 N ATOM 561 CA PRO C 41 -6.944 11.815 -0.619 1.00 1.04 C ATOM 562 C PRO C 41 -7.064 12.148 0.862 1.00 1.30 C ATOM 563 O PRO C 41 -7.622 11.377 1.641 1.00 1.93 O ATOM 564 CB PRO C 41 -8.233 12.198 -1.360 1.00 1.81 C ATOM 565 CG PRO C 41 -8.492 11.071 -2.296 1.00 2.12 C ATOM 566 CD PRO C 41 -7.961 9.847 -1.612 1.00 1.43 C ATOM 0 HA PRO C 41 -6.068 12.354 -0.981 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -9.062 12.332 -0.665 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -8.114 13.138 -1.899 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.557 10.972 -2.505 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -7.994 11.233 -3.252 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.714 9.380 -0.977 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.636 9.093 -2.329 1.00 1.43 H new ATOM 574 N ALA C 42 -6.539 13.309 1.233 1.00 1.64 N ATOM 575 CA ALA C 42 -6.465 13.733 2.630 1.00 2.34 C ATOM 576 C ALA C 42 -7.848 13.849 3.269 1.00 1.92 C ATOM 577 O ALA C 42 -7.970 13.862 4.496 1.00 2.41 O ATOM 578 CB ALA C 42 -5.721 15.054 2.736 1.00 3.30 C ATOM 0 H ALA C 42 -6.152 13.985 0.575 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.919 12.965 3.178 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -5.672 15.361 3.781 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.711 14.935 2.345 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -6.246 15.815 2.159 1.00 3.30 H new ATOM 584 N GLY C 43 -8.880 13.942 2.435 1.00 1.37 N ATOM 585 CA GLY C 43 -10.245 13.970 2.931 1.00 1.46 C ATOM 586 C GLY C 43 -10.661 12.634 3.514 1.00 1.21 C ATOM 587 O GLY C 43 -11.651 12.538 4.243 1.00 1.41 O ATOM 0 H GLY C 43 -8.794 13.999 1.420 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -10.339 14.744 3.693 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.921 14.238 2.119 1.00 1.46 H new ATOM 591 N THR C 44 -9.902 11.598 3.189 1.00 0.90 N ATOM 592 CA THR C 44 -10.131 10.277 3.739 1.00 0.76 C ATOM 593 C THR C 44 -9.316 10.110 5.022 1.00 0.65 C ATOM 594 O THR C 44 -8.118 10.402 5.052 1.00 0.73 O ATOM 595 CB THR C 44 -9.748 9.181 2.722 1.00 0.83 C ATOM 596 OG1 THR C 44 -10.344 9.474 1.449 1.00 1.03 O ATOM 597 CG2 THR C 44 -10.218 7.813 3.192 1.00 0.99 C ATOM 0 H THR C 44 -9.116 11.652 2.541 1.00 0.90 H new ATOM 0 HA THR C 44 -11.192 10.173 3.964 1.00 0.76 H new ATOM 0 HB THR C 44 -8.662 9.165 2.631 1.00 0.83 H new ATOM 0 HG1 THR C 44 -10.098 8.778 0.805 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.935 7.059 2.457 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.754 7.578 4.150 1.00 0.99 H new ATOM 0 HG23 THR C 44 -11.302 7.820 3.306 1.00 0.99 H new ATOM 605 N SER C 45 -9.967 9.646 6.077 1.00 0.67 N ATOM 606 CA SER C 45 -9.336 9.560 7.383 1.00 0.69 C ATOM 607 C SER C 45 -8.619 8.227 7.556 1.00 0.61 C ATOM 608 O SER C 45 -9.083 7.191 7.076 1.00 0.66 O ATOM 609 CB SER C 45 -10.392 9.739 8.472 1.00 0.91 C ATOM 610 OG SER C 45 -11.133 10.932 8.256 1.00 1.60 O ATOM 0 H SER C 45 -10.934 9.323 6.053 1.00 0.67 H new ATOM 0 HA SER C 45 -8.593 10.353 7.465 1.00 0.69 H new ATOM 0 HB2 SER C 45 -11.065 8.882 8.478 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.912 9.774 9.450 1.00 0.91 H new ATOM 0 HG SER C 45 -11.806 11.031 8.961 1.00 1.60 H new ATOM 616 N ARG C 46 -7.483 8.269 8.236 1.00 0.66 N ATOM 617 CA ARG C 46 -6.655 7.090 8.428 1.00 0.70 C ATOM 618 C ARG C 46 -7.242 6.186 9.508 1.00 0.82 C ATOM 619 O ARG C 46 -7.493 6.631 10.631 1.00 0.97 O ATOM 620 CB ARG C 46 -5.236 7.513 8.807 1.00 0.86 C ATOM 621 CG ARG C 46 -4.244 6.362 8.860 1.00 1.10 C ATOM 622 CD ARG C 46 -2.849 6.851 9.208 1.00 1.09 C ATOM 623 NE ARG C 46 -2.402 7.908 8.303 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.141 8.319 8.200 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.191 7.753 8.932 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.835 9.305 7.373 1.00 2.68 N ATOM 0 H ARG C 46 -7.112 9.116 8.667 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.626 6.528 7.494 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.883 8.251 8.087 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -5.261 8.003 9.780 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.571 5.631 9.600 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.223 5.852 7.897 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.839 7.222 10.233 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.150 6.016 9.165 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.101 8.359 7.713 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.426 6.999 9.578 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.774 8.072 8.849 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.565 9.749 6.816 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.131 9.622 7.292 1.00 2.68 H new ATOM 640 N PRO C 47 -7.474 4.909 9.174 1.00 0.82 N ATOM 641 CA PRO C 47 -8.042 3.929 10.106 1.00 1.01 C ATOM 642 C PRO C 47 -7.060 3.533 11.203 1.00 1.13 C ATOM 643 O PRO C 47 -5.853 3.768 11.086 1.00 1.14 O ATOM 644 CB PRO C 47 -8.342 2.726 9.211 1.00 1.02 C ATOM 645 CG PRO C 47 -7.358 2.838 8.100 1.00 0.83 C ATOM 646 CD PRO C 47 -7.194 4.310 7.855 1.00 0.70 C ATOM 0 HA PRO C 47 -8.913 4.324 10.629 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.224 1.788 9.753 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.366 2.753 8.839 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.408 2.377 8.370 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -7.717 2.329 7.205 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.188 4.550 7.510 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.887 4.671 7.095 1.00 0.70 H new ATOM 654 N GLY C 48 -7.580 2.931 12.262 1.00 1.31 N ATOM 655 CA GLY C 48 -6.734 2.464 13.341 1.00 1.49 C ATOM 656 C GLY C 48 -6.950 0.993 13.633 1.00 1.61 C ATOM 657 O GLY C 48 -6.411 0.455 14.603 1.00 1.90 O ATOM 0 H GLY C 48 -8.576 2.757 12.394 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -5.689 2.633 13.082 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.938 3.046 14.240 1.00 1.49 H new ATOM 661 N THR C 49 -7.740 0.343 12.790 1.00 1.53 N ATOM 662 CA THR C 49 -8.067 -1.060 12.974 1.00 1.70 C ATOM 663 C THR C 49 -7.374 -1.923 11.920 1.00 1.25 C ATOM 664 O THR C 49 -7.488 -3.149 11.932 1.00 1.89 O ATOM 665 CB THR C 49 -9.595 -1.282 12.912 1.00 2.25 C ATOM 666 OG1 THR C 49 -9.922 -2.651 13.199 1.00 2.72 O ATOM 667 CG2 THR C 49 -10.139 -0.906 11.545 1.00 2.75 C ATOM 0 H THR C 49 -8.167 0.770 11.968 1.00 1.53 H new ATOM 0 HA THR C 49 -7.710 -1.357 13.960 1.00 1.70 H new ATOM 0 HB THR C 49 -10.054 -0.641 13.665 1.00 2.25 H new ATOM 0 HG1 THR C 49 -9.152 -3.221 12.994 1.00 2.72 H new ATOM 0 HG21 THR C 49 -11.216 -1.070 11.524 1.00 2.75 H new ATOM 0 HG22 THR C 49 -9.928 0.145 11.346 1.00 2.75 H new ATOM 0 HG23 THR C 49 -9.663 -1.522 10.782 1.00 2.75 H new ATOM 675 N GLY C 50 -6.648 -1.276 11.022 1.00 0.82 N ATOM 676 CA GLY C 50 -5.986 -1.984 9.948 1.00 0.74 C ATOM 677 C GLY C 50 -5.840 -1.119 8.715 1.00 0.57 C ATOM 678 O GLY C 50 -6.834 -0.639 8.166 1.00 0.60 O ATOM 0 H GLY C 50 -6.505 -0.266 11.019 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.001 -2.312 10.281 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.554 -2.881 9.699 1.00 0.74 H new ATOM 682 N LEU C 51 -4.605 -0.913 8.287 1.00 0.50 N ATOM 683 CA LEU C 51 -4.324 -0.069 7.137 1.00 0.41 C ATOM 684 C LEU C 51 -4.638 -0.829 5.849 1.00 0.32 C ATOM 685 O LEU C 51 -4.096 -1.907 5.601 1.00 0.33 O ATOM 686 CB LEU C 51 -2.851 0.366 7.170 1.00 0.50 C ATOM 687 CG LEU C 51 -2.537 1.751 6.583 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.865 1.811 5.101 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.285 2.839 7.341 1.00 0.86 C ATOM 0 H LEU C 51 -3.777 -1.321 8.721 1.00 0.50 H new ATOM 0 HA LEU C 51 -4.952 0.822 7.171 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.512 0.349 8.206 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.263 -0.376 6.630 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.467 1.924 6.695 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.631 2.804 4.717 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.274 1.067 4.567 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.925 1.605 4.954 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.049 3.812 6.909 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.358 2.661 7.269 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -2.985 2.825 8.389 1.00 0.86 H new ATOM 701 N ARG C 52 -5.516 -0.268 5.033 1.00 0.32 N ATOM 702 CA ARG C 52 -5.913 -0.909 3.788 1.00 0.33 C ATOM 703 C ARG C 52 -5.391 -0.137 2.590 1.00 0.32 C ATOM 704 O ARG C 52 -5.475 1.088 2.549 1.00 0.42 O ATOM 705 CB ARG C 52 -7.437 -1.006 3.682 1.00 0.48 C ATOM 706 CG ARG C 52 -8.092 -1.844 4.763 1.00 0.66 C ATOM 707 CD ARG C 52 -9.599 -1.897 4.575 1.00 0.79 C ATOM 708 NE ARG C 52 -10.195 -0.563 4.541 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.412 -0.299 4.065 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.174 -1.277 3.592 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.866 0.948 4.063 1.00 2.65 N ATOM 0 H ARG C 52 -5.968 0.629 5.210 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.484 -1.911 3.792 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.855 -0.000 3.717 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.695 -1.425 2.709 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.684 -2.854 4.742 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.859 -1.427 5.743 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.830 -2.421 3.647 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.045 -2.473 5.386 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.645 0.215 4.904 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.829 -2.237 3.591 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.104 -1.069 3.229 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.284 1.703 4.425 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.797 1.151 3.699 1.00 2.65 H new ATOM 725 N CYS C 53 -4.841 -0.860 1.628 1.00 0.33 N ATOM 726 CA CYS C 53 -4.487 -0.270 0.352 1.00 0.41 C ATOM 727 C CYS C 53 -5.766 -0.063 -0.462 1.00 0.45 C ATOM 728 O CYS C 53 -6.799 -0.632 -0.104 1.00 0.47 O ATOM 729 CB CYS C 53 -3.502 -1.170 -0.397 1.00 0.47 C ATOM 730 SG CYS C 53 -4.262 -2.634 -1.131 1.00 0.49 S ATOM 0 H CYS C 53 -4.631 -1.855 1.708 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.999 0.692 0.510 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.020 -0.589 -1.184 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.718 -1.486 0.291 1.00 0.47 H new ATOM 735 N ARG C 54 -5.719 0.706 -1.546 1.00 0.58 N ATOM 736 CA ARG C 54 -6.952 1.059 -2.257 1.00 0.68 C ATOM 737 C ARG C 54 -7.626 -0.188 -2.831 1.00 0.64 C ATOM 738 O ARG C 54 -8.851 -0.249 -2.937 1.00 0.68 O ATOM 739 CB ARG C 54 -6.698 2.100 -3.360 1.00 0.87 C ATOM 740 CG ARG C 54 -6.035 1.552 -4.612 1.00 1.28 C ATOM 741 CD ARG C 54 -5.822 2.643 -5.649 1.00 1.82 C ATOM 742 NE ARG C 54 -5.240 2.121 -6.883 1.00 2.43 N ATOM 743 CZ ARG C 54 -5.007 2.859 -7.967 1.00 3.20 C ATOM 744 NH1 ARG C 54 -5.293 4.155 -7.964 1.00 3.47 N ATOM 745 NH2 ARG C 54 -4.477 2.303 -9.049 1.00 4.09 N ATOM 0 H ARG C 54 -4.864 1.091 -1.947 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.627 1.512 -1.531 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.649 2.553 -3.638 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -6.073 2.895 -2.953 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -5.076 1.103 -4.351 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -6.653 0.760 -5.036 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -6.775 3.122 -5.872 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -5.168 3.412 -5.237 1.00 1.82 H new ATOM 0 HE ARG C 54 -4.997 1.131 -6.917 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -5.692 4.587 -7.131 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -5.114 4.719 -8.795 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -4.247 1.309 -9.051 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -4.299 2.869 -9.878 1.00 4.09 H new ATOM 759 N SER C 55 -6.824 -1.186 -3.180 1.00 0.62 N ATOM 760 CA SER C 55 -7.346 -2.431 -3.715 1.00 0.65 C ATOM 761 C SER C 55 -8.182 -3.170 -2.665 1.00 0.60 C ATOM 762 O SER C 55 -9.279 -3.647 -2.957 1.00 0.68 O ATOM 763 CB SER C 55 -6.194 -3.308 -4.204 1.00 0.72 C ATOM 764 OG SER C 55 -5.361 -2.591 -5.101 1.00 1.54 O ATOM 0 H SER C 55 -5.808 -1.154 -3.101 1.00 0.62 H new ATOM 0 HA SER C 55 -7.998 -2.203 -4.558 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.607 -3.653 -3.353 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.591 -4.195 -4.699 1.00 0.72 H new ATOM 0 HG SER C 55 -4.629 -3.169 -5.401 1.00 1.54 H new ATOM 770 N CYS C 56 -7.667 -3.247 -1.441 1.00 0.52 N ATOM 771 CA CYS C 56 -8.370 -3.927 -0.353 1.00 0.54 C ATOM 772 C CYS C 56 -9.572 -3.122 0.140 1.00 0.61 C ATOM 773 O CYS C 56 -10.567 -3.693 0.581 1.00 0.72 O ATOM 774 CB CYS C 56 -7.421 -4.214 0.813 1.00 0.50 C ATOM 775 SG CYS C 56 -6.163 -5.465 0.456 1.00 0.65 S ATOM 0 H CYS C 56 -6.766 -2.848 -1.176 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.739 -4.871 -0.753 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.924 -3.287 1.099 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -8.007 -4.540 1.672 1.00 0.50 H new ATOM 780 N SER C 57 -9.486 -1.798 0.064 1.00 0.62 N ATOM 781 CA SER C 57 -10.554 -0.940 0.569 1.00 0.74 C ATOM 782 C SER C 57 -11.671 -0.772 -0.458 1.00 0.89 C ATOM 783 O SER C 57 -12.678 -0.109 -0.196 1.00 1.13 O ATOM 784 CB SER C 57 -9.989 0.425 0.963 1.00 0.78 C ATOM 785 OG SER C 57 -9.280 1.013 -0.112 1.00 1.25 O ATOM 0 H SER C 57 -8.694 -1.298 -0.339 1.00 0.62 H new ATOM 0 HA SER C 57 -10.981 -1.420 1.449 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.802 1.083 1.270 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.327 0.314 1.822 1.00 0.78 H new ATOM 0 HG SER C 57 -8.875 1.855 0.185 1.00 1.25 H new ATOM 791 N GLY C 58 -11.495 -1.378 -1.621 1.00 0.86 N ATOM 792 CA GLY C 58 -12.476 -1.259 -2.675 1.00 1.06 C ATOM 793 C GLY C 58 -11.947 -0.455 -3.839 1.00 1.50 C ATOM 794 O GLY C 58 -11.951 0.780 -3.806 1.00 2.19 O ATOM 0 H GLY C 58 -10.685 -1.953 -1.854 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.763 -2.253 -3.019 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -13.376 -0.785 -2.283 1.00 1.06 H new ATOM 798 N ASP C 59 -11.488 -1.145 -4.871 1.00 2.14 N ATOM 799 CA ASP C 59 -10.903 -0.473 -6.020 1.00 3.08 C ATOM 800 C ASP C 59 -11.978 -0.137 -7.039 1.00 3.78 C ATOM 801 O ASP C 59 -12.270 -0.913 -7.949 1.00 4.32 O ATOM 802 CB ASP C 59 -9.809 -1.324 -6.667 1.00 3.95 C ATOM 803 CG ASP C 59 -9.144 -0.611 -7.830 1.00 4.66 C ATOM 804 OD1 ASP C 59 -8.339 0.313 -7.584 1.00 5.12 O ATOM 805 OD2 ASP C 59 -9.428 -0.970 -8.995 1.00 5.15 O ATOM 0 H ASP C 59 -11.509 -2.163 -4.937 1.00 2.14 H new ATOM 0 HA ASP C 59 -10.445 0.451 -5.668 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -9.057 -1.577 -5.919 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -10.239 -2.263 -7.016 1.00 3.95 H new ATOM 810 N VAL C 60 -12.586 1.014 -6.837 1.00 4.28 N ATOM 811 CA VAL C 60 -13.597 1.529 -7.736 1.00 5.35 C ATOM 812 C VAL C 60 -13.566 3.051 -7.691 1.00 6.12 C ATOM 813 O VAL C 60 -13.425 3.640 -6.616 1.00 6.50 O ATOM 814 CB VAL C 60 -15.009 1.008 -7.362 1.00 5.93 C ATOM 815 CG1 VAL C 60 -15.375 1.380 -5.932 1.00 6.76 C ATOM 816 CG2 VAL C 60 -16.055 1.529 -8.337 1.00 6.03 C ATOM 0 H VAL C 60 -12.391 1.621 -6.041 1.00 4.28 H new ATOM 0 HA VAL C 60 -13.380 1.181 -8.746 1.00 5.35 H new ATOM 0 HB VAL C 60 -14.989 -0.080 -7.430 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -16.370 1.001 -5.701 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -14.651 0.942 -5.245 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -15.366 2.465 -5.825 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -17.037 1.150 -8.054 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -16.065 2.619 -8.312 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -15.813 1.192 -9.345 1.00 6.03 H new ATOM 826 N THR C 61 -13.645 3.683 -8.851 1.00 6.63 N ATOM 827 CA THR C 61 -13.623 5.132 -8.922 1.00 7.54 C ATOM 828 C THR C 61 -14.944 5.725 -8.438 1.00 8.48 C ATOM 829 O THR C 61 -16.004 5.455 -9.007 1.00 8.83 O ATOM 830 CB THR C 61 -13.329 5.612 -10.356 1.00 7.91 C ATOM 831 OG1 THR C 61 -14.168 4.919 -11.291 1.00 7.75 O ATOM 832 CG2 THR C 61 -11.869 5.384 -10.712 1.00 8.22 C ATOM 0 H THR C 61 -13.725 3.215 -9.754 1.00 6.63 H new ATOM 0 HA THR C 61 -12.824 5.478 -8.267 1.00 7.54 H new ATOM 0 HB THR C 61 -13.538 6.681 -10.407 1.00 7.91 H new ATOM 0 HG1 THR C 61 -15.084 4.883 -10.944 1.00 7.75 H new ATOM 0 HG21 THR C 61 -11.684 5.730 -11.729 1.00 8.22 H new ATOM 0 HG22 THR C 61 -11.235 5.937 -10.019 1.00 8.22 H new ATOM 0 HG23 THR C 61 -11.640 4.321 -10.643 1.00 8.22 H new ATOM 840 N PRO C 62 -14.901 6.514 -7.356 1.00 9.10 N ATOM 841 CA PRO C 62 -16.088 7.174 -6.822 1.00 10.15 C ATOM 842 C PRO C 62 -16.484 8.382 -7.664 1.00 10.94 C ATOM 843 O PRO C 62 -15.624 9.141 -8.121 1.00 11.04 O ATOM 844 CB PRO C 62 -15.652 7.605 -5.422 1.00 10.68 C ATOM 845 CG PRO C 62 -14.177 7.787 -5.517 1.00 10.16 C ATOM 846 CD PRO C 62 -13.691 6.822 -6.568 1.00 9.07 C ATOM 0 HA PRO C 62 -16.964 6.525 -6.820 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -16.145 8.530 -5.122 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -15.910 6.851 -4.679 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -13.930 8.813 -5.789 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -13.699 7.588 -4.558 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -12.913 7.266 -7.189 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -13.267 5.923 -6.120 1.00 9.07 H new ATOM 854 N ALA C 63 -17.782 8.552 -7.866 1.00 11.65 N ATOM 855 CA ALA C 63 -18.298 9.644 -8.676 1.00 12.54 C ATOM 856 C ALA C 63 -17.969 10.989 -8.041 1.00 13.45 C ATOM 857 O ALA C 63 -18.293 11.228 -6.875 1.00 13.86 O ATOM 858 CB ALA C 63 -19.802 9.496 -8.859 1.00 13.10 C ATOM 0 H ALA C 63 -18.501 7.943 -7.477 1.00 11.65 H new ATOM 0 HA ALA C 63 -17.820 9.604 -9.655 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -20.177 10.319 -9.467 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -20.017 8.550 -9.356 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -20.290 9.513 -7.885 1.00 13.10 H new ATOM 864 N PRO C 64 -17.302 11.879 -8.792 1.00 13.89 N ATOM 865 CA PRO C 64 -16.945 13.216 -8.311 1.00 14.85 C ATOM 866 C PRO C 64 -18.158 14.141 -8.231 1.00 15.87 C ATOM 867 O PRO C 64 -18.256 15.134 -8.951 1.00 16.55 O ATOM 868 CB PRO C 64 -15.950 13.714 -9.361 1.00 15.07 C ATOM 869 CG PRO C 64 -16.333 12.998 -10.608 1.00 14.50 C ATOM 870 CD PRO C 64 -16.836 11.649 -10.174 1.00 13.64 C ATOM 0 HA PRO C 64 -16.538 13.197 -7.300 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -16.015 14.795 -9.488 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -14.923 13.488 -9.073 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -17.103 13.545 -11.151 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -15.480 12.899 -11.279 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -17.644 11.297 -10.816 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -16.048 10.897 -10.211 1.00 13.64 H new ATOM 878 N VAL C 65 -19.087 13.797 -7.356 1.00 16.09 N ATOM 879 CA VAL C 65 -20.312 14.563 -7.193 1.00 17.13 C ATOM 880 C VAL C 65 -20.385 15.183 -5.802 1.00 17.88 C ATOM 881 O VAL C 65 -21.445 15.611 -5.350 1.00 18.07 O ATOM 882 CB VAL C 65 -21.556 13.679 -7.436 1.00 17.14 C ATOM 883 CG1 VAL C 65 -21.602 13.204 -8.880 1.00 17.22 C ATOM 884 CG2 VAL C 65 -21.568 12.489 -6.485 1.00 16.99 C ATOM 0 H VAL C 65 -19.016 12.985 -6.742 1.00 16.09 H new ATOM 0 HA VAL C 65 -20.300 15.362 -7.935 1.00 17.13 H new ATOM 0 HB VAL C 65 -22.443 14.282 -7.242 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -22.485 12.583 -9.031 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -21.647 14.066 -9.545 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -20.707 12.622 -9.100 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -22.453 11.881 -6.674 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -20.673 11.887 -6.644 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -21.587 12.846 -5.455 1.00 16.99 H new ATOM 894 N GLU C 66 -19.246 15.236 -5.131 1.00 18.42 N ATOM 895 CA GLU C 66 -19.181 15.751 -3.774 1.00 19.24 C ATOM 896 C GLU C 66 -18.044 16.760 -3.636 1.00 19.89 C ATOM 897 O GLU C 66 -18.322 17.974 -3.659 1.00 20.26 O ATOM 898 CB GLU C 66 -19.026 14.594 -2.777 1.00 19.51 C ATOM 899 CG GLU C 66 -17.980 13.570 -3.189 1.00 19.47 C ATOM 900 CD GLU C 66 -17.930 12.376 -2.263 1.00 19.59 C ATOM 901 OE1 GLU C 66 -17.193 12.432 -1.257 1.00 19.53 O ATOM 902 OE2 GLU C 66 -18.633 11.380 -2.531 1.00 19.84 O ATOM 903 OXT GLU C 66 -16.872 16.345 -3.545 1.00 20.13 O ATOM 0 H GLU C 66 -18.350 14.927 -5.507 1.00 18.42 H new ATOM 0 HA GLU C 66 -20.112 16.271 -3.548 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -18.760 15.000 -1.801 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -19.987 14.093 -2.663 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -18.192 13.229 -4.202 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -17.000 14.047 -3.212 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.416 8.384 -0.721 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -4.122 -4.420 0.316 1.00 0.49 ZN